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ZrZn2Au3

Alexandria ALEX

Alex-ID: agm020488679 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZrZn2Au3
Alex-ID
agm020488679
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
214.61
ų
Cell a
4.4805
Å
Cell b
4.4805
Å
Cell c
12.3444
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn2Au3
Zr
2.00 · 16.7%
Zn
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.3448
eV/atom
Corrected total energy
-46.0108
eV
Raw total energy
-46.0108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_14_spg194

Decomposition

ZrZnAu2 ZnAu

Computed at

2025-04-15 11:11:11

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020488679).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020488679
data_agm020488679
_cell_length_a     4.48049
_cell_length_b     4.48049
_cell_length_c     12.34437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       214.61054
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.00000 0.00000 0.25000 1.00000
  Zr2 Zr 0.00000 0.00000 0.75000 1.00000
  Zn1 Zn 0.66667 0.33333 0.40606 1.00000
  Zn2 Zn 0.33333 0.66667 0.59394 1.00000
  Zn3 Zn 0.33333 0.66667 0.90606 1.00000
  Zn4 Zn 0.66667 0.33333 0.09394 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.66667 0.33333 0.63416 1.00000
  Au4 Au 0.33333 0.66667 0.13416 1.00000
  Au5 Au 0.66667 0.33333 0.86584 1.00000
  Au6 Au 0.33333 0.66667 0.36584 1.00000
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